GENERAL INFO

Title: 000016010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -682.772167604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9578 -3.2099 -2.5142 5.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9685 -87.4705 -90.2074 -13.3816 -8.0649 2.9009

JOB |

Energies

Energy Value Units
SCF Done: -682.772163206 Eh
Zero-point correction 0.232192 Eh
Thermal correction to Energy 0.248035 Eh
Thermal correction to Enthalpy 0.248980 Eh
Thermal correction to Gibbs Free Energy 0.186930 Eh
Sum of electronic and zero-point Energies -682.539972 Eh
Sum of electronic and thermal Energies -682.524128 Eh
Sum of electronic and thermal Enthalpies -682.523184 Eh
Sum of electronic and thermal Free Energies -682.585233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0348 -4.0207 -0.0032 5.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7635 -84.8657 -92.0731 -16.1951 -0.1759 -0.0158

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